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KEYORGANICS-ZINC04109932

 MMsINC code: MMs02124410
Type: Neutral
Formula: C12H9F2N3O3S
SMILES:   s1cnnc1NC(=O)C(OC(=O)C)c1c(F)cccc1F
InChI:   InChI=1/C12H9F2N3O3S/c1-6(18)20-10(9-7(13)3-2-4-8(9)14)11(19)16-12-17-15-5-21-12/h2-5,10H,1H3,(H,16,17,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.284 g/mol  logS: -4.29857  SlogP: 2.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154665  Sterimol/B1: 2.42432  Sterimol/B2: 3.83975  Sterimol/B3: 4.07156
  Sterimol/B4: 8.77196  Sterimol/L: 13.9632 
 
 Surface and Volume Properties
  Accessible surface: 499.384  Positive charged surface: 238.171  Negative charged surface: 261.213  Volume: 247.375
  Hydrophobic surface: 344.51  Hydrophilic surface: 154.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.